MMsINC Database Search


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MMsINC code: MMs00112123

Type: Ionized
Formula: C₁₁H₁₀NO₂S-

SMILES:

S(CCC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H11NO2S/c13-11(14)5-6-15-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8692 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.83439	SlogP: 1.4	Reactive groups: 0

Topological Properties
Globularity: 0.0109049	Sterimol/B1: 2.37389	Sterimol/B2: 2.38078	Sterimol/B3: 2.43219
Sterimol/B4: 5.7459	Sterimol/L: 14.9716

Surface and Volume Properties
Accessible surface: 427.887	Positive charged surface: 212.363	Negative charged surface: 209.932	Volume: 202.875
Hydrophobic surface: 252.428	Hydrophilic surface: 175.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00112122
ASINEX-ZINC00295987